3-(1-ethyl-1H-imidazol-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 632541
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-20-9-7-18-16(20)13-6-5-8-21(11-13)17(22)14-10-15(12(2)3)23-19-14/h7,9-10,12-13H,4-6,8,11H2,1-3H3
• InChIKey: LVPDNYHAHNHIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4505602
• LogD (pH = 7.4): 2.0903275
• Log P: 2.1193788
• 摩尔折射率: 88.8281 cm^3
• 极化性: 33.115944 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4